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K2CrHgCl6

Alexandria ALEX

Alex-ID: agm004933552 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
K2CrHgCl6
Alex-ID
agm004933552
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
278.96
ų
Cell a
7.3302
Å
Cell b
7.3268
Å
Cell c
7.3402
Å
α angle
60.03
°
β angle
60.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CrHgCl6
K
2.00 · 20.0%
Cr
1.00 · 10.0%
Hg
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-1.6054
eV/atom
Corrected total energy
-35.7654
eV
Raw total energy
-35.7654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0980
eV
DOS at Fermi level
1.2618
Total magnetisation
3.8389
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

K3CrCl6 K3Cr2Cl9 HgCl

Computed at

2022-07-22 02:43:17.920619

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004933552).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004933552
data_agm004933552
_cell_length_a     7.33016
_cell_length_b     7.32680
_cell_length_c     7.34020
_cell_angle_alpha  60.03359
_cell_angle_beta   60.01957
_cell_angle_gamma  90.00822
_cell_volume       278.95751
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.75001 0.25056 0.49944 1.00000
  K2 K 0.24999 0.74944 0.50055 1.00000
  Cr1 Cr 1.00000 1.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.23059 0.23059 0.53907 1.00000
  Cl2 Cl 0.76914 0.76821 0.00021 1.00000
  Cl3 Cl 0.23151 0.76910 0.00002 1.00000
  Cl4 Cl 0.76849 0.23090 0.99999 1.00000
  Cl5 Cl 0.23086 0.23179 0.99980 1.00000
  Cl6 Cl 0.76941 0.76941 0.46093 1.00000
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